NP-MRD: Showing NP-Card for KS-619-1 (NP0012787)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:04:06 UTC

Updated at

2021-07-15 17:12:43 UTC

NP-MRD ID

NP0012787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

KS-619-1

Provided By

NPAtlas

Description

KS-619-1 is found in Streptomyces sp. CN48. Based on a literature review very few articles have been published on KS 619-1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117113D          

 53 57  0  0  0  0            999 V2000
   -7.1541   -1.3682    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.1594   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.3438   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.4780    0.8712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1626    0.3237    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4007   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.5519   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0385    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.7763    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.3586    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9270    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.6740    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8101    2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.2809    3.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1223   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4282    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.2476    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4754   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0261   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7652   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.8633   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.5039   -2.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3613   -1.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364   -0.6831   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.3578   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.1114   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.2672   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.9651   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    0.3139    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.0369    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    1.6202    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.1717    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.6239    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.8139    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    1.4862    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -1.0519    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -2.0632    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.8962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.0017    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.5538    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.8832   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8862    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    3.2782    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9936    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.1966   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.5730   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0519   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.0062   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.3914   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.4507   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.1978    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    2.1341    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.7510    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 11  5  1  0  0  0  0
 21 15  1  0  0  0  0
 33 26  1  0  0  0  0
 23  7  1  0  0  0  0
 34 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  6 41  1  0  0  0  0
 10 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -7.1541   -1.3682    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.1594   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.3438   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.4780    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.3237    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4007   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.5519   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0385    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.7763    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.3586    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9270    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.6740    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8101    2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.2809    3.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1223   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4282    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.2476    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4754   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0261   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7652   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.8633   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.5039   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3613   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.6831   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.3578   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.1114   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.2672   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.9651   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    0.3139    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.0369    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    1.6202    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.1717    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.6239    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.8139    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    1.4862    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -1.0519    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -2.0632    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.8962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.0017    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.5538    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.8832   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8862    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    3.2782    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9936    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.1966   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.5730   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0519   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.0062   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.3914   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.4507   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.1978    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    2.1341    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.7510    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11  5  1  0
 21 15  1  0
 33 26  1  0
 23  7  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
 10 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 32 53  1  0
M  END


  Mrv1652306242117113D          

 53 57  0  0  0  0            999 V2000
   -7.1541   -1.3682    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.1594   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.3438   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.4780    0.8712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1626    0.3237    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4007   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.5519   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0385    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.7763    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.3586    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9270    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.6740    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8101    2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.2809    3.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1223   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4282    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.2476    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4754   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0261   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7652   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.8633   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.5039   -2.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3613   -1.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364   -0.6831   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.3578   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.1114   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.2672   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.9651   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    0.3139    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.0369    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    1.6202    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.1717    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.6239    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.8139    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    1.4862    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -1.0519    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -2.0632    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.8962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.0017    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.5538    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.8832   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8862    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    3.2782    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9936    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.1966   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.5730   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0519   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.0062   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.3914   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.4507   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.1978    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    2.1341    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.7510    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 11  5  1  0  0  0  0
 21 15  1  0  0  0  0
 33 26  1  0  0  0  0
 23  7  1  0  0  0  0
 34 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  6 41  1  0  0  0  0
 10 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C2=C(C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C(O[H])C3=C(C([H])=C21)C(=O)C1=C([H])C(O[H])=C([H])C(O[H])=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O9/c1-9(27)4-11-5-10-2-3-13-14(18(10)24(32)19(11)26(34)35)8-16-21(23(13)31)25(33)20-15(22(16)30)6-12(28)7-17(20)29/h5-8,28-29,31-32H,2-4H2,1H3,(H,34,35)

> <INCHI_KEY>
ODDJKDDLIBUZMH-UHFFFAOYSA-N

> <FORMULA>
C26H18O9

> <MOLECULAR_WEIGHT>
474.421

> <EXACT_MASS>
474.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.4479871485882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13,17,19-tetrahydroxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
5.489743745999999

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.28226488425142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6838428000084438

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359864455018557

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
124.60589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13,17,19-tetrahydroxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -7.1541   -1.3682    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.1594   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.3438   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.4780    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.3237    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4007   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.5519   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0385    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.7763    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.3586    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9270    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.6740    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8101    2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.2809    3.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1223   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4282    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.2476    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4754   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0261   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7652   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.8633   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.5039   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3613   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.6831   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.3578   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.1114   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.2672   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.9651   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    0.3139    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.0369    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    1.6202    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.1717    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.6239    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.8139    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    1.4862    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -1.0519    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -2.0632    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.8962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.0017    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.5538    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.8832   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8862    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    3.2782    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9936    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.1966   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.5730   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0519   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.0062   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.3914   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.4507   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.1978    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    2.1341    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.7510    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11  5  1  0
 21 15  1  0
 33 26  1  0
 23  7  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
 10 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.154  -1.368   0.003  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.359  -0.159  -0.267  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.286   0.344  -1.368  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.605   0.478   0.871  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.163   0.324   0.621  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.727  -0.401  -0.459  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.374  -0.552  -0.716  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.469   0.039   0.134  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.892   0.776   1.236  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.012   1.359   2.075  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.244   0.927   1.493  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.770   1.674   2.641  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.999   1.810   2.874  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.931   2.281   3.545  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.047  -0.122  -0.164  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.906   0.428   0.629  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.258   0.248   0.305  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.620  -0.475  -0.798  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.634  -1.026  -1.589  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.034  -1.765  -2.717  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.286  -0.863  -1.293  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.640  -1.504  -2.219  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.059  -1.361  -1.913  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.036  -0.683  -1.162  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.315  -1.358  -2.189  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.096  -0.111  -0.339  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.437  -0.267  -0.620  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.861  -0.965  -1.687  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.409   0.314   0.223  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.039   1.037   1.326  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.999   1.620   2.172  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.693   1.172   1.576  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.725   0.624   0.783  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.316   0.814   1.120  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.034   1.486   2.143  0.00  0.00           O+0
HETATM   36  H   UNK     0      -8.042  -1.052   0.602  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.564  -2.063   0.665  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.436  -1.896  -0.915  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.864  -0.002   1.827  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.899   1.554   0.905  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.463  -0.883  -1.127  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.975   1.886   2.854  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.891   3.278   3.708  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.715   0.994   1.492  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.399  -2.197  -3.345  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.311  -2.573  -2.318  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.449  -1.052  -3.237  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.694  -1.006  -2.776  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.473  -2.391  -1.693  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.446  -1.451  -2.406  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.468   0.198   0.010  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.676   2.134   2.959  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.389   1.751   2.457  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39   40                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   42                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   43                                                       
CONECT   15    8   16   21                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   45                                                       
CONECT   21   19   22   15                                                  
CONECT   22   21   23   46   47                                             
CONECT   23   22    7   48   49                                             
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   50                                                       
CONECT   29   27   30   51                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   52                                                       
CONECT   32   30   33   53                                                  
CONECT   33   32   34   26                                                  
CONECT   34   33   35   17                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
   -7.1541   -1.3682    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.1594   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.3438   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051    0.4780    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.3237    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4007   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.5519   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0385    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.7763    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.3586    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9270    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.6740    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8101    2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.2809    3.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1223   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.4282    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    0.2476    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4754   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.0261   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7652   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.8633   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.5039   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3613   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.6831   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.3578   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.1114   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.2672   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.9651   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093    0.3139    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.0369    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    1.6202    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.1717    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.6239    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    0.8139    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    1.4862    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -1.0519    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -2.0632    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.8962   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -0.0017    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.5538    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.8832   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8862    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    3.2782    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9936    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.1966   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.5730   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0519   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.0062   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.3914   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.4507   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    0.1978    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    2.1341    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.7510    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 11  5  1  0
 21 15  1  0
 33 26  1  0
 23  7  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
 10 42  1  0
 14 43  1  0
 16 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 32 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5,13,17,19-Tetrahydroxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4,6,8,12,16(21),17,19-nonaene-6-carboxylate	Generator

Chemical Formula

C₂₆H₁₈O₉

Average Mass

474.4210 Da

Monoisotopic Mass

474.09508 Da

IUPAC Name

5,13,17,19-tetrahydroxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

Traditional Name

5,13,17,19-tetrahydroxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)CC1=C(C(O)=O)C(O)=C2C(CCC3=C(O)C4=C(C=C23)C(=O)C2=CC(O)=CC(O)=C2C4=O)=C1

InChI Identifier

InChI=1S/C26H18O9/c1-9(27)4-11-5-10-2-3-13-14(18(10)24(32)19(11)26(34)35)8-16-21(23(13)31)25(33)20-15(22(16)30)6-12(28)7-17(20)29/h5-8,28-29,31-32H,2-4H2,1H3,(H,34,35)

InChI Key

ODDJKDDLIBUZMH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. CN48	NPAtlas	24786728

Species Where Detected

Species Name	Source	Reference
Streptomyces californicus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Hydroxyanthraquinone
Anthracene
Phenanthrene
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
1-naphthol
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	5.49	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.61 m³·mol⁻¹	ChemAxon
Polarizability	48.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009193

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034564

Chemspider ID

113797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for KS-619-1 (NP0012787)

MOL for NP0012787 (KS-619-1)

3D MOL for NP0012787 (KS-619-1)

3D SDF for NP0012787 (KS-619-1)

3D-SDF for NP0012787 (KS-619-1)

PDB for NP0012787 (KS-619-1)

3D PDB for NP0012787 (KS-619-1)

SMILES for NP0012787 (KS-619-1)

INCHI for NP0012787 (KS-619-1)

Structure for NP0012787 (KS-619-1)

3D Structure for NP0012787 (KS-619-1)